G0C Ligand Summary Page - RCSB PDB

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246,413Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G0C

[6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Created:	2020-07-14
Last modified:	2021-01-27

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1 entries where G0C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	[6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[6-methyl-4-[(~{E})-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula	C12 H19 N2 O5 P S
Molecular Weight	334.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CSCCCN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCSC)O
Canonical SMILES	CACTVS	3.385	CSCCCN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCSC)O
InChI	InChI	1.03	InChI=1S/C12H19N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6-7,15H,3-5,8H2,1-2H3,(H2,16,17,18)/b13-7+
InChIKey	InChI	1.03	BEOXZSCYUHRCGB-NTUHNPAUSA-N

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